2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid

C11H17NO4S2 — CID 103177430

IUPAC2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOCCCOCCSc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17NO4S2/c1-15-3-2-4-16-5-6-17-11-12-9(8-18-11)7-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyJNCMRCYQLKSSJR-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.92
Rot. Bonds10

About 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 103177430) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID103177430
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOCCCOCCSc1nc(CC(=O)O)cs1
InChIInChI=1S/C11H17NO4S2/c1-15-3-2-4-16-5-6-17-11-12-9(8-18-11)7-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyJNCMRCYQLKSSJR-UHFFFAOYSA-N
XLogP1.92
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hept-6-enylsulfanyl-1,3-thiazol-4-yl)acetic acid
CID 107005987
2-[2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708918
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-[2-[[2-(2-methoxyethoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170611
2-[2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 82892448
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887
2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 66139510
2-[2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708766
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60713045
2-[2-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708806
2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 103177430) is 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid is COCCCOCCSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JNCMRCYQLKSSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-15-3-2-4-16-5-6-17-11-12-9(8-18-11)7-10(13)14/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 291.39 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 103177430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).